[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol

C30H37N3O2 — CID 142931750

IUPAC[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol
SMILESCC(C)COc1ccc(C(O)Nc2ccc(N3CCC(NC4Cc5ccccc5C4)C3)cc2)cc1
InChIInChI=1S/C30H37N3O2/c1-21(2)20-35-29-13-7-22(8-14-29)30(34)32-25-9-11-28(12-10-25)33-16-15-26(19-33)31-27-17-23-5-3-4-6-24(23)18-27/h3-14,21,26-27,30-32,34H,15-20H2,1-2H3
InChIKeyWRMPBOLDECUDLY-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.16
Rot. Bonds9

About [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol

[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol (PubChem CID 142931750) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol.

Molecular Properties

Compound Name[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol
PubChem CID142931750
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol
SMILESCC(C)COc1ccc(C(O)Nc2ccc(N3CCC(NC4Cc5ccccc5C4)C3)cc2)cc1
InChIInChI=1S/C30H37N3O2/c1-21(2)20-35-29-13-7-22(8-14-29)30(34)32-25-9-11-28(12-10-25)33-16-15-26(19-33)31-27-17-23-5-3-4-6-24(23)18-27/h3-14,21,26-27,30-32,34H,15-20H2,1-2H3
InChIKeyWRMPBOLDECUDLY-UHFFFAOYSA-N
XLogP5.16
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol?
The IUPAC name of [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol (CID 142931750) is [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol.
What is the SMILES notation for [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol?
The canonical SMILES for [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol is CC(C)COc1ccc(C(O)Nc2ccc(N3CCC(NC4Cc5ccccc5C4)C3)cc2)cc1.
What is the InChIKey of [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol?
The InChIKey is WRMPBOLDECUDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-21(2)20-35-29-13-7-22(8-14-29)30(34)32-25-9-11-28(12-10-25)33-16-15-26(19-33)31-27-17-23-5-3-4-6-24(23)18-27/h3-14,21,26-27,30-32,34H,15-20H2,1-2H3.
What are the key properties of [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol?
[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol has a molecular weight of 471.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol is sourced from PubChem (CID 142931750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).